[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate

C21H15FN4O5S2 — CID 46252020

IUPAC[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
InChIInChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-25-32-20-24-18(27)16(17(23)26(20)21)11-12-3-9-15(10-4-12)31-19(28)13-5-7-14(22)8-6-13/h3-11,23H,2H2,1H3/b16-11-,23-17+
InChIKeySSXSKWMSOGQIBM-FNBMSSDVSA-N
MW486.51 g/mol
LogP3.06
Rot. Bonds4

About [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate

[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate (PubChem CID 46252020) has the molecular formula C21H15FN4O5S2 and a molecular weight of 486.51 g/mol. Its IUPAC name is [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
PubChem CID46252020
Molecular FormulaC21H15FN4O5S2
Molecular Weight486.51 g/mol
Exact Mass486.05
IUPAC Name[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
InChIInChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-25-32-20-24-18(27)16(17(23)26(20)21)11-12-3-9-15(10-4-12)31-19(28)13-5-7-14(22)8-6-13/h3-11,23H,2H2,1H3/b16-11-,23-17+
InChIKeySSXSKWMSOGQIBM-FNBMSSDVSA-N
XLogP3.06
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 46251771
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 46251909
[4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
CID 24789769
(6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252010
[4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 46252729
[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate
CID 24789771
(6Z)-5-imino-6-[(4-methoxyphenyl)methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251602
[4-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46505316
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251655
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505238
[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 46251781
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251553

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate (CID 46252020) is [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1.
What is the InChIKey of [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate?
The InChIKey is SSXSKWMSOGQIBM-FNBMSSDVSA-N. The full InChI is InChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-25-32-20-24-18(27)16(17(23)26(20)21)11-12-3-9-15(10-4-12)31-19(28)13-5-7-14(22)8-6-13/h3-11,23H,2H2,1H3/b16-11-,23-17+.
What are the key properties of [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate?
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate has a molecular weight of 486.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 46252020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).